2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]acetamide

• ChemBase编号: 618235
• 分子式: C18H26N6O3
• 平均质量: 374.43744
• 单一同位素质量: 374.20663872
• SMILES: c1(n(cnn1)CCC)CNC(=O)CC1N(Cc2oc(cc2)C)CCNC1=O
• Canonical SMILES: CCCn1cnnc1CNC(=O)CC1C(=O)NCCN1Cc1ccc(o1)C
• InChI: InChI=1S/C18H26N6O3/c1-3-7-24-12-21-22-16(24)10-20-17(25)9-15-18(26)19-6-8-23(15)11-14-5-4-13(2)27-14/h4-5,12,15H,3,6-11H2,1-2H3,(H,19,26)(H,20,25)
• InChIKey: IGDBFEJPBVBGGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]acetamide
• IUPAC传统名: 2-{1-[(5-methylfuran-2-yl)methyl]-3-oxopiperazin-2-yl}-N-[(4-propyl-1,2,4-triazol-3-yl)methyl]acetamide
• 别名: 2-{1-[(5-methyl-2-furyl)methyl]-3-oxo-2-piperazinyl}-N-[(4-propyl-4H-1,2,4-triazol-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.929538
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5930511
• LogD (pH = 7.4): -0.955863
• Log P: -0.9369475
• 摩尔折射率: 101.5039 cm^3
• 极化性: 37.945473 Å^3
• 极化表面积: 105.29 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.69
• LOG S: -2.65
• 极化表面积: 105.29 Å^2
• 可自由旋转的化学键: 8